2-[6-[[(2R,3S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol

C24H25FN4O3 — CID 167369771

IUPAC2-[6-[[(2R,3S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol
SMILESCOc1cc(-c2ccc(-c3ccc(O[C@H]4CC5CCC([C@H]4F)N5C)nn3)c(O)c2)ccn1
InChIInChI=1S/C24H25FN4O3/c1-29-16-4-7-19(29)24(25)21(13-16)32-22-8-6-18(27-28-22)17-5-3-14(11-20(17)30)15-9-10-26-23(12-15)31-2/h3,5-6,8-12,16,19,21,24,30H,4,7,13H2,1-2H3/t16?,19?,21-,24+/m0/s1
InChIKeyVTXZPDCTWSJHJS-JSBORTRNSA-N
MW436.49 g/mol
LogP3.87
Rot. Bonds5

About 2-[6-[[(2R,3S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol

2-[6-[[(2R,3S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol (PubChem CID 167369771) has the molecular formula C24H25FN4O3 and a molecular weight of 436.49 g/mol. Its IUPAC name is 2-[6-[[(2R,3S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol.

Molecular Properties

Compound Name2-[6-[[(2R,3S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol
PubChem CID167369771
Molecular FormulaC24H25FN4O3
Molecular Weight436.49 g/mol
Exact Mass436.19
IUPAC Name2-[6-[[(2R,3S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol
SMILESCOc1cc(-c2ccc(-c3ccc(O[C@H]4CC5CCC([C@H]4F)N5C)nn3)c(O)c2)ccn1
InChIInChI=1S/C24H25FN4O3/c1-29-16-4-7-19(29)24(25)21(13-16)32-22-8-6-18(27-28-22)17-5-3-14(11-20(17)30)15-9-10-26-23(12-15)31-2/h3,5-6,8-12,16,19,21,24,30H,4,7,13H2,1-2H3/t16?,19?,21-,24+/m0/s1
InChIKeyVTXZPDCTWSJHJS-JSBORTRNSA-N
XLogP3.87
TPSA80.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[6-[[(2R,3S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol with MolForge

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Related Compounds

2-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167370003
4-[4-[6-[[(2S,3R)-2-fluoro-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
CID 167370069
2-[6-[[(1S,2R,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(5-methyltetrazol-2-yl)phenol
CID 167369927
2-[6-[[(1R,5R,6S)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.1]heptan-5-yl]oxy]pyridazin-3-yl]-5-[2-(trideuteriomethoxy)-4-pyridinyl]phenol
CID 167369284
2-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one
CID 167369641
2-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 167360733
2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 167360734
2-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 162372760
2-[6-[[(1R,2S,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162372750
2-[6-[[(1S,2R,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162372883
2-[6-[[(2S,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 167360526
tert-butyl (1S,2S,3R,5R)-2-fluoro-3-[6-[2-hydroxy-4-(3-methyl-2-oxo-1,3-oxazol-5-yl)phenyl]pyridazin-3-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 162372737

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(2R,3S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol?
The IUPAC name of 2-[6-[[(2R,3S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol (CID 167369771) is 2-[6-[[(2R,3S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol.
What is the SMILES notation for 2-[6-[[(2R,3S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol?
The canonical SMILES for 2-[6-[[(2R,3S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol is COc1cc(-c2ccc(-c3ccc(O[C@H]4CC5CCC([C@H]4F)N5C)nn3)c(O)c2)ccn1.
What is the InChIKey of 2-[6-[[(2R,3S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol?
The InChIKey is VTXZPDCTWSJHJS-JSBORTRNSA-N. The full InChI is InChI=1S/C24H25FN4O3/c1-29-16-4-7-19(29)24(25)21(13-16)32-22-8-6-18(27-28-22)17-5-3-14(11-20(17)30)15-9-10-26-23(12-15)31-2/h3,5-6,8-12,16,19,21,24,30H,4,7,13H2,1-2H3/t16?,19?,21-,24+/m0/s1.
What are the key properties of 2-[6-[[(2R,3S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol?
2-[6-[[(2R,3S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol has a molecular weight of 436.49 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(2R,3S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol is sourced from PubChem (CID 167369771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).